MMsINC Database Search


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MMsINC code: MMs00708344

Type: Neutral
Formula: C₂₄H₂₆N₆O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3N2CCN(CC2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C24H26N6O/c1-17-5-4-6-22(18(17)2)28-11-13-29(14-12-28)23-21-15-27-30(24(21)26-16-25-23)19-7-9-20(31-3)10-8-19/h4-10,15-16H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=236.504 kcal/mol

Physical Properties
Molecular Weight: 414.513 g/mol	logS: -5.84686	SlogP: 3.76754	Reactive groups: 0

Topological Properties
Globularity: 0.0400828	Sterimol/B1: 2.28749	Sterimol/B2: 3.45573	Sterimol/B3: 5.19877
Sterimol/B4: 5.552	Sterimol/L: 22.6654

Surface and Volume Properties
Accessible surface: 703.145	Positive charged surface: 501.936	Negative charged surface: 196.936	Volume: 409.25
Hydrophobic surface: 610.947	Hydrophilic surface: 92.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.